(E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide

C28H33N5O3 — CID 55652269

About (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide

(E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide (PubChem CID 55652269) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 55652269
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(-c2noc(CCCN3CCN(C(=O)C(C)NC(=O)/C=C/c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C28H33N5O3/c1-21-10-13-24(14-11-21)27-30-26(36-31-27)9-6-16-32-17-19-33(20-18-32)28(35)22(2)29-25(34)15-12-23-7-4-3-5-8-23/h3-5,7-8,10-15,22H,6,9,16-20H2,1-2H3,(H,29,34)/b15-12+
• InChIKey: VVDYABQPQLBPJJ-NTCAYCPXSA-N
• XLogP: 3.34
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide (CID 55652269) is (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide is Cc1ccc(-c2noc(CCCN3CCN(C(=O)C(C)NC(=O)/C=C/c4ccccc4)CC3)n2)cc1.

What is the InChIKey of (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?

The InChIKey is VVDYABQPQLBPJJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-21-10-13-24(14-11-21)27-30-26(36-31-27)9-6-16-32-17-19-33(20-18-32)28(35)22(2)29-25(34)15-12-23-7-4-3-5-8-23/h3-5,7-8,10-15,22H,6,9,16-20H2,1-2H3,(H,29,34)/b15-12+.

What are the key properties of (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?

(E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 487.60 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55652269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).